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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Thu Feb 29 2024
Journal Name
International Journal Of Design & Nature And Ecodynamics
Artificial Neural Network Assessment of Groundwater Quality for Agricultural Use in Babylon City: An Evaluation of Salinity and Ionic Composition
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Publication Date
Thu Jan 07 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Assessment of Employees’ Knowledge Concerning Contributing Factors and Early Detection for Prostate Cancer in Baghdad University Colleges in bab-Almudam
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Publication Date
Thu Mar 01 2018
Journal Name
Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy
Application of dyes extracted from Alternanthera dentata leaves and Musa acuminata bracts as natural sensitizers for dye-sensitized solar cells
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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
Psychological social conflict and its relation with family parental style for adolescences from the intermediate stage student at governmental Hail school, in the light of economical levels and sex variables .KSA
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The current research attempts to examine the relationship between social-psychological conflict and their relation to family upbringing approaches among the adolescents of intermediate stage according to sex and economical level. To do this, the researcher prepared a questionnaire to measure social-psychological conflict that consisted of (32) item divided on four dimensions, and also she prepared a questionnaire to measure family upbringing approaches which composed of (28) item divided on four dimensions. The sample was (260) male and female student from intermediate stage chosen randomly. The results revealed that there were significant differences between social-psychological conflict which went to male, there was a negative correlat

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Publication Date
Sat Jun 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Thermal Analysis Study and Antioxidant Activity for Some Metal Ions Cr (III), Fe (III), Mn (II) and Pd(II) Complexes with Azo Dye Derived from p-methyl-2-hydroxybenzaldehyde
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ليكاند ازو جديد. 4-((3-formyl-2-hydroxyphenyl)diazenyl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide, الليكاند المحضر استعمل لتحضير معقدات من ايونات معادن مختلفة مثل الكروم الثلاثي والمنغنيز الثنائي والحديد الثلاثي  والبلاديوم الثنائي بنسب مولية (1:1) ( ليكاند : فلز) نتائج التشخيص للمركبات يتقنيات مطيافية الاشعة فوق البنفسجية الاشعة تحت الحمراء الرنين النووي المغناطيسي البروتوني والكربوني وطيف الكتلة والتحليل الدقيق للعناصر ومحتوى الفلز وال

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Educational And Psychological Researches
The Level of Academic Achievement and its Relationship with Some Characteristics of Female Students at College of Education for Girls in Baghdad University: The Level of Academic Achievement and its Relationship with Some Characteristics of Female Students at College of Education for Girls in Baghdad University
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Abstract

Personality is one of the most important elements that should be developed in university student. Thus, we have to develop the positive traits and neutralize the negative traits of students as well as we have to pay attention to the level of student achievement at the same time, the researcher designed a scale to measure the traits of study sample. The research come out with a number of recommendations and proposals, the most important of which Enhancing the positive characteristics of university students in order to reach them to the level of mature personality with mental health. Enhancing the positive role of the high level of achievement by motivating the stude

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Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Removal of copper from a simulated wastewater by electromembrane extraction technique using a novel electrolytic cell provided with a flat polypropylene membrane infused with 1-octanol and DEHP as a carrier
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Publication Date
Thu Jun 30 2016
Journal Name
European Journal Of Chemistry
Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules
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The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

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Publication Date
Wed Jan 01 2025
Journal Name
Heliyon
Treatment of hospital wastewater by anodic oxidation using a new approach made by combining rotation with pulsed electric current on Cu-SnO2–Sb2O5 rotating cylinder anode
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Publication Date
Sun Nov 23 2025
Journal Name
Journal Of Physical Education
The Effect of Special Exercises Using Handball R.T On Motor Response Development and Some Goalkeeping Skills For Handball Players from the National Center for Gifted In Handball Aged (15 – 16) Years Old
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